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#$Date: 2025-07-06 20:14:35 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300990 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/80/7718091.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7718091
loop_
_publ_author_name
'Seuffert, Marcel T.'
'Sedykh, Alexander E.'
'Schäfer, Thomas C'
'Becker, Jonathan'
'Müller-Buschbaum, Klaus'
_publ_section_title
;
 Homoleptic coordination polymers and complexes of transition metals with
 2-(1,2,4-1H-triazol-3-yl) pyridine and tuning towards white-light
 emission.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5075
_journal_page_last               5090
_journal_paper_doi               10.1039/d4dt03149k
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C7 H5 Cl Cu2 N4'
_chemical_formula_sum            'C7 H5 Cl Cu2 N4'
_chemical_formula_weight         307.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-01-23 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.097(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.70570(10)
_cell_length_b                   24.0134(8)
_cell_length_c                   9.9578(4)
_cell_measurement_reflns_used    7360
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.84
_cell_measurement_theta_min      2.67
_cell_volume                     881.10(5)
_computing_cell_refinement       'SAINT v8.40b (Bruker AXS Inc., 2019)'
_computing_data_collection       'APEX4 v2021.4-0 (Bruker AXS Inc., 2021)'
_computing_data_reduction        'SAINT v8.40b (Bruker AXS Inc., 2019)'
_computing_molecular_graphics    shelXle
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.4
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker PHOTON III C14'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec I\mS multilayer optics'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16153
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.013
_diffrn_reflns_theta_min         2.666
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    5.085
_exptl_absorpt_correction_T_max  0.2889
_exptl_absorpt_correction_T_min  0.1728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.319
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.844
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.098
_refine_diff_density_max         0.410
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.112
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.163(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2785
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0121P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0481
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                2500
_reflns_number_total             2785
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03149k2.cif
_cod_data_source_block           poly_Cu2Cl(pt)
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_secondary' value 'diffmap' was
changed to 'difmap'.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7718082--7718095.cif.
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7718091
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.099
_shelx_estimated_absorpt_t_max   0.636
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.15728(10) 0.51832(2) 0.26693(5) 0.01105(11) Uani 1 1 d . . . . .
Cu2 Cu 0.32845(10) 0.38697(2) 0.29070(5) 0.01182(12) Uani 1 1 d . . . . .
Cl3 Cl 0.8431(2) 0.35040(4) 0.18132(10) 0.01130(18) Uani 1 1 d . . . . .
N1_1 N 1.0528(9) 0.39017(13) 0.7432(3) 0.0110(7) Uani 1 1 d . . . . .
C2_1 C 0.8630(10) 0.38060(16) 0.6225(4) 0.0096(8) Uani 1 1 d . . . . .
C3_1 C 0.7828(11) 0.32755(16) 0.5733(4) 0.0127(8) Uani 1 1 d . . . . .
H3_1 H 0.649565 0.322345 0.487312 0.015 Uiso 1 1 calc R U . . .
C4_1 C 0.9015(11) 0.28223(16) 0.6523(4) 0.0158(9) Uani 1 1 d . . . . .
H4_1 H 0.852312 0.245347 0.621049 0.019 Uiso 1 1 calc R U . . .
C5_1 C 1.0928(11) 0.29155(17) 0.7774(4) 0.0160(9) Uani 1 1 d . . . . .
H5_1 H 1.173939 0.261163 0.833779 0.019 Uiso 1 1 calc R U . . .
C6_1 C 1.1644(11) 0.34595(17) 0.8191(4) 0.0135(8) Uani 1 1 d . . . . .
H6_1 H 1.297398 0.352141 0.904743 0.016 Uiso 1 1 calc R U . . .
C7_1 C 0.7412(10) 0.43131(16) 0.5501(4) 0.0078(7) Uani 1 1 d . . . . .
N8_1 N 0.5273(8) 0.43531(13) 0.4343(3) 0.0084(6) Uani 1 1 d . . . . .
N9_1 N 0.4782(9) 0.49210(13) 0.4115(3) 0.0092(7) Uani 1 1 d . . . . .
C10_1 C 0.6660(11) 0.51776(16) 0.5137(4) 0.0100(7) Uani 1 1 d . . . . .
H10_1 H 0.680769 0.557099 0.522769 0.012 Uiso 1 1 calc R U . . .
N11_1 N 0.8330(9) 0.48200(13) 0.6029(3) 0.0087(6) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N9_1 Cu1 N11_1 159.85(14) . 2_464 ?
N9_1 Cu1 N1_1 119.91(13) . 2_464 ?
N11_1 Cu1 N1_1 80.15(13) 2_464 2_464 ?
N8_1 Cu2 Cl3 147.32(10) . 1_455 ?
N8_1 Cu2 Cl3 106.91(10) . . ?
Cl3 Cu2 Cl3 105.77(4) 1_455 . ?
Cu2 Cl3 Cu2 105.78(4) 1_655 . ?
C6_1 N1_1 C2_1 117.9(3) . . ?
C6_1 N1_1 Cu1 132.6(3) . 2_665 ?
C2_1 N1_1 Cu1 109.2(2) . 2_665 ?
N1_1 C2_1 C3_1 123.0(4) . . ?
N1_1 C2_1 C7_1 113.8(3) . . ?
C3_1 C2_1 C7_1 123.2(3) . . ?
C2_1 C3_1 C4_1 118.5(4) . . ?
C2_1 C3_1 H3_1 120.7 . . ?
C4_1 C3_1 H3_1 120.7 . . ?
C5_1 C4_1 C3_1 119.0(4) . . ?
C5_1 C4_1 H4_1 120.5 . . ?
C3_1 C4_1 H4_1 120.5 . . ?
C4_1 C5_1 C6_1 119.0(4) . . ?
C4_1 C5_1 H5_1 120.5 . . ?
C6_1 C5_1 H5_1 120.5 . . ?
N1_1 C6_1 C5_1 122.5(4) . . ?
N1_1 C6_1 H6_1 118.7 . . ?
C5_1 C6_1 H6_1 118.7 . . ?
N8_1 C7_1 N11_1 111.9(3) . . ?
N8_1 C7_1 C2_1 127.7(4) . . ?
N11_1 C7_1 C2_1 120.3(3) . . ?
C7_1 N8_1 N9_1 105.5(3) . . ?
C7_1 N8_1 Cu2 138.2(3) . . ?
N9_1 N8_1 Cu2 115.9(2) . . ?
C10_1 N9_1 N8_1 106.4(3) . . ?
C10_1 N9_1 Cu1 132.3(3) . . ?
N8_1 N9_1 Cu1 121.0(2) . . ?
N9_1 C10_1 N11_1 112.3(3) . . ?
N9_1 C10_1 H10_1 123.8 . . ?
N11_1 C10_1 H10_1 123.8 . . ?
C10_1 N11_1 C7_1 103.9(3) . . ?
C10_1 N11_1 Cu1 140.3(3) . 2_665 ?
C7_1 N11_1 Cu1 115.8(2) . 2_665 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N9_1 1.876(3) . ?
Cu1 N11_1 1.922(3) 2_464 ?
Cu1 N1_1 2.239(3) 2_464 ?
Cu2 N8_1 1.926(3) . ?
Cu2 Cl3 2.1857(10) 1_455 ?
Cu2 Cl3 2.4568(11) . ?
N1_1 C6_1 1.343(5) . ?
N1_1 C2_1 1.346(5) . ?
C2_1 C3_1 1.386(5) . ?
C2_1 C7_1 1.462(5) . ?
C3_1 C4_1 1.387(6) . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.384(6) . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.388(6) . ?
C5_1 H5_1 0.9500 . ?
C6_1 H6_1 0.9500 . ?
C7_1 N8_1 1.331(5) . ?
C7_1 N11_1 1.355(5) . ?
N8_1 N9_1 1.391(4) . ?
N9_1 C10_1 1.323(5) . ?
C10_1 N11_1 1.339(5) . ?
C10_1 H10_1 0.9500 . ?
